Theoretical study on the tautomeric reaction of CH3S CH2SH
文献类型：期刊论文
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2003 |
| 卷号 | 16 |
| 关键词 | LASER-INDUCED FLUORESCENCE CH3S SPECTROSCOPY CH2SH SPECTRUM RADICALS KINETICS HYDROGEN ATOMS O3 tautomeric reaction reaction mechanism spin contamination rate constant |
| ISSN号 | 1003-7713 |
| 其他题名 | Theoretical Study on the Tautomeric Reaction of CH3 S^CH2 SH |
| 英文摘要 | The tautomeric reaction of CH3S CH2SH has been studied by using the Density Function Theory (DFT) and Molecular Orbital (MO) ab initio. The geometries, frequencies, zero point energies (ZPE), total energies and relative energies of CH3S, CH2SH and Transition state (Ts) have been calculated on HF/B3LYP/MP2 theory levels with basis set 6-31G (d) respectively. In order to obtain the credibilitive vibration frequencies, ZPE, total energies, vibration frequencies analysis has been performed. Ts has been confirmed by the two criterions: Firstly,: only one imaginary vibration frequency is in existence; secondly, Internal Reaction Coordinate (IRC) has been confirmed to connect the reactant and the product. At the same time, IRC was calculated based on the B3LYP theory level with the medium basis set 6-31G(d). The kinetic mechanism and properties of the tautomeric reaction have been studied in detail. In addition, the geometry parameters and spin contamination along IRC are discussed. From the calculated results of IRC, the Minimum Energy Potential (MEP) curve and the adiabatic energy potential curve. were obtained. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:1309849 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/53530]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 推荐引用方式 GB/T 7714 | . Theoretical study on the tautomeric reaction of CH3S CH2SH[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2003,16. |
| APA | (2003).Theoretical study on the tautomeric reaction of CH3S CH2SH.CHINESE JOURNAL OF CHEMICAL PHYSICS,16. |
| MLA | "Theoretical study on the tautomeric reaction of CH3S CH2SH".CHINESE JOURNAL OF CHEMICAL PHYSICS 16(2003). |
入库方式： OAI收割
来源：合肥物质科学研究院
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